Febuxostat Impurity 1

CAT: 1596-AR-F01172-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F01172-01Size:50 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

161798-01-2

Synonyms

Ethyl 2- (3-formyl-4-hydroxyphenyl) -4-methylthiazole-5-carboxylate; 2- (3-Formyl-4-hydroxyphenyl) -4-methyl-5-thiazolecarboxylic Acid Ethyl Ester

Molecular Formula

C14H13NO4S

Molecular Weight

291.33

API Name

Febuxostat

Chemical Information

5-Thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester

CAS Number	161798-01-2
PubChem CID	135404723
IUPAC Name	ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
Molecular Formula	C14H13NO4S
Molecular Weight	291.32
XLogP	3.2
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	365

SMILES

CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)O)C=O)C

InChI

InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3

InChIKey

NJRGQNNSIAFIJC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 161798-01-2

CID: 135404723

Formula: C14H13NO4S

MW: 291.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	291.32
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	291.05652907
Monoisotopic Mass	291.05652907
Topological Polar Surface Area	105 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	365
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes